N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 834008
• 分子式: C20H30N6O4
• 平均质量: 418.49
• 单一同位素质量: 418.23285347
• SMILES: c1(n(nnn1)CCC(=O)N(CCc1cc(c(cc1)OC)OC)C)CN1CCOCC1
• Canonical SMILES: COc1cc(CCN(C(=O)CCn2nnnc2CN2CCOCC2)C)ccc1OC
• InChI: InChI=1S/C20H30N6O4/c1-24(8-6-16-4-5-17(28-2)18(14-16)29-3)20(27)7-9-26-19(21-22-23-26)15-25-10-12-30-13-11-25/h4-5,14H,6-13,15H2,1-3H3
• InChIKey: GRXPGHBGQQSLML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.15032905
• LogD (pH = 7.4): 0.20128196
• Log P: 0.20197183
• 摩尔折射率: 125.1724 cm^3
• 极化性: 43.034653 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.29
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 8